ChemSpider 2D Image | 2-Hydroxy-1-methoxy-5-methyldibenz(cd,f)indol-4(5H)-one | C17H13NO3

2-Hydroxy-1-methoxy-5-methyldibenz(cd,f)indol-4(5H)-one

  • Molecular FormulaC17H13NO3
  • Average mass279.290 Da
  • Monoisotopic mass279.089539 Da
  • ChemSpider ID115837

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Hydroxy-1-methoxy-5-methyldibenz(cd,f)indol-4(5H)-one
2-Hydroxy-1-methoxy-5-methyldibenzo[cd,f]indol-4(5H)-on [German] [ACD/IUPAC Name]
2-Hydroxy-1-methoxy-5-methyldibenzo[cd,f]indol-4(5H)-one [ACD/IUPAC Name]
2-Hydroxy-1-méthoxy-5-méthyldibenzo[cd,f]indol-4(5H)-one [French] [ACD/IUPAC Name]
Dibenz(cd,f)indol-4(5H)-one, 2-hydroxy-1-methoxy-5-methyl-
Dibenz[cd,f]indol-4(5H)-one, 2-hydroxy-1-methoxy-5-methyl- [ACD/Index Name]
128533-02-8 [RN]
14-hydroxy-15-methoxy-10-methyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL512443/
Sauristolactam

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 579.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 304.0±30.1 °C
Index of Refraction: 1.760
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.53
ACD/KOC (pH 5.5): 616.97
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.27
ACD/KOC (pH 7.4): 580.67
Polar Surface Area: 50 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 199.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 8.72E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.961
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.132 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.911E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -12.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0724
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5260  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7670  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3174
   Biowin6 (MITI Non-Linear Model):   0.1110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2048
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.16E-006 Pa (8.72E-009 mm Hg)
  Log Koa (Koawin est  ): 15.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58 
       Octanol/air (Koa) model:  259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.3545 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.103E+004
      Log Koc:  4.043 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.194 (BCF = 15.63)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.467E+011  hours   (6.112E+009 days)
    Half-Life from Model Lake :   1.6E+012  hours   (6.668E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.73e-006       1.63         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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